2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one

C30H23N7O6 — CID 137274562

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one (PubChem CID 137274562) has the molecular formula C30H23N7O6 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one
• PubChem CID: 137274562
• Molecular Formula: C30H23N7O6
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.17
• IUPAC Name: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(Nc3ccc4c5ccccc5c5ccc([N+](=O)[O-])c6ccc3c4c65)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C30H23N7O6/c31-29-34-27-26(28(40)35-29)33-30(36(27)23-11-21(39)22(12-38)43-23)32-19-9-7-15-13-3-1-2-4-14(13)16-8-10-20(37(41)42)18-6-5-17(19)24(15)25(16)18/h1-10,21-23,38-39H,11-12H2,(H,32,33)(H3,31,34,35,40)/t21-,22+,23+/m0/s1
• InChIKey: WCQYWDGAHWJFEA-YTFSRNRJSA-N
• XLogP: 4.04
• TPSA: 194.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one (CID 137274562) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one is Nc1nc2c(nc(Nc3ccc4c5ccccc5c5ccc([N+](=O)[O-])c6ccc3c4c65)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one?

The InChIKey is WCQYWDGAHWJFEA-YTFSRNRJSA-N. The full InChI is InChI=1S/C30H23N7O6/c31-29-34-27-26(28(40)35-29)33-30(36(27)23-11-21(39)22(12-38)43-23)32-19-9-7-15-13-3-1-2-4-14(13)16-8-10-20(37(41)42)18-6-5-17(19)24(15)25(16)18/h1-10,21-23,38-39H,11-12H2,(H,32,33)(H3,31,34,35,40)/t21-,22+,23+/m0/s1.

What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one?

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one has a molecular weight of 577.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 137274562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).